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45 #include "gromacs/fileio/futil.h"
49 #include "gmx_fatal.h"
52 #include "gromacs/fileio/gmxfio.h"
53 #include "fflibutil.h"
55 #include "gromacs/fileio/strdb.h"
57 /* use bonded types definitions in hackblock.h */
58 #define ekwRepl ebtsNR+1
59 #define ekwAdd ebtsNR+2
60 #define ekwDel ebtsNR+3
62 const char *kw_names[ekwNR] = {
63 "replace", "add", "delete"
66 int find_kw(char *keyw)
70 for (i = 0; i < ebtsNR; i++)
72 if (gmx_strcasecmp(btsNames[i], keyw) == 0)
77 for (i = 0; i < ekwNR; i++)
79 if (gmx_strcasecmp(kw_names[i], keyw) == 0)
81 return ebtsNR + 1 + i;
88 #define FATAL() gmx_fatal(FARGS, "Reading Termini Database: not enough items on line\n%s", line)
90 static void read_atom(char *line, gmx_bool bAdd,
91 char **nname, t_atom *a, gpp_atomtype_t atype, int *cgnr)
94 char buf[5][30], type[12];
97 /* This code is messy, because of support for different formats:
98 * for replace: [new name] <atom type> <m> <q> [cgnr (old format)]
99 * for add: <atom type> <m> <q> [cgnr]
101 nr = sscanf(line, "%s %s %s %s %s", buf[0], buf[1], buf[2], buf[3], buf[4]);
103 /* Here there an ambiguity due to the old replace format with cgnr,
104 * which was read for years, but ignored in the rest of the code.
105 * We have to assume that the atom type does not start with a digit
106 * to make a line with 4 entries uniquely interpretable.
108 if (!bAdd && nr == 4 && isdigit(buf[1][0]))
113 if (nr < 3 || nr > 4)
115 gmx_fatal(FARGS, "Reading Termini Database: expected %d or %d items of atom data in stead of %d on line\n%s", 3, 4, nr, line);
122 *nname = strdup(buf[i++]);
129 a->type = get_atomtype_type(buf[i++], atype);
130 sscanf(buf[i++], "%lf", &m);
132 sscanf(buf[i++], "%lf", &q);
136 sscanf(buf[i++], "%d", cgnr);
144 static void print_atom(FILE *out, t_atom *a, gpp_atomtype_t atype)
146 fprintf(out, "\t%s\t%g\t%g\n",
147 get_atomtype_name(a->type, atype), a->m, a->q);
150 static void print_ter_db(const char *ff, char C, int nb, t_hackblock tb[],
151 gpp_atomtype_t atype)
154 int i, j, k, bt, nrepl, nadd, ndel;
155 char buf[STRLEN], nname[STRLEN];
157 sprintf(buf, "%s-%c.tdb", ff, C);
158 out = gmx_fio_fopen(buf, "w");
160 for (i = 0; (i < nb); i++)
162 fprintf(out, "[ %s ]\n", tb[i].name);
168 for (j = 0; j < tb[i].nhack; j++)
170 if (tb[i].hack[j].oname != NULL && tb[i].hack[j].nname != NULL)
174 else if (tb[i].hack[j].oname == NULL && tb[i].hack[j].nname != NULL)
178 else if (tb[i].hack[j].oname != NULL && tb[i].hack[j].nname == NULL)
182 else if (tb[i].hack[j].oname == NULL && tb[i].hack[j].nname == NULL)
184 gmx_fatal(FARGS, "invalid hack (%s) in termini database", tb[i].name);
189 fprintf(out, "[ %s ]\n", kw_names[ekwRepl-ebtsNR-1]);
190 for (j = 0; j < tb[i].nhack; j++)
192 if (tb[i].hack[j].oname != NULL && tb[i].hack[j].nname != NULL)
194 fprintf(out, "%s\t", tb[i].hack[j].oname);
195 print_atom(out, tb[i].hack[j].atom, atype);
201 fprintf(out, "[ %s ]\n", kw_names[ekwAdd-ebtsNR-1]);
202 for (j = 0; j < tb[i].nhack; j++)
204 if (tb[i].hack[j].oname == NULL && tb[i].hack[j].nname != NULL)
206 print_ab(out, &(tb[i].hack[j]), tb[i].hack[j].nname);
207 print_atom(out, tb[i].hack[j].atom, atype);
213 fprintf(out, "[ %s ]\n", kw_names[ekwDel-ebtsNR-1]);
214 for (j = 0; j < tb[i].nhack; j++)
216 if (tb[i].hack[j].oname != NULL && tb[i].hack[j].nname == NULL)
218 fprintf(out, "%s\n", tb[i].hack[j].oname);
222 for (bt = 0; bt < ebtsNR; bt++)
226 fprintf(out, "[ %s ]\n", btsNames[bt]);
227 for (j = 0; j < tb[i].rb[bt].nb; j++)
229 for (k = 0; k < btsNiatoms[bt]; k++)
231 fprintf(out, "%s%s", k ? "\t" : "", tb[i].rb[bt].b[j].a[k]);
233 if (tb[i].rb[bt].b[j].s)
235 fprintf(out, "\t%s", tb[i].rb[bt].b[j].s);
246 static void read_ter_db_file(char *fn,
247 int *ntbptr, t_hackblock **tbptr,
248 gpp_atomtype_t atype)
250 char filebase[STRLEN], *ptr;
252 char header[STRLEN], buf[STRLEN], line[STRLEN];
254 int i, j, n, ni, kwnr, nb, maxnb, nh;
256 fflib_filename_base(fn, filebase, STRLEN);
257 /* Remove the C/N termini extension */
258 ptr = strrchr(filebase, '.');
267 fprintf(debug, "Opened %s\n", fn);
274 get_a_line(in, line, STRLEN);
277 if (get_header(line, header))
279 /* this is a new block, or a new keyword */
280 kwnr = find_kw(header);
285 /* here starts a new block */
291 clear_t_hackblock(&tb[nb]);
292 tb[nb].name = strdup(header);
293 tb[nb].filebase = strdup(filebase);
300 gmx_fatal(FARGS, "reading termini database: "
301 "directive expected before line:\n%s\n"
302 "This might be a file in an old format.", line);
304 /* this is not a header, so it must be data */
307 /* this is a hack: add/rename/delete atoms */
308 /* make space for hacks */
309 if (tb[nb].nhack >= tb[nb].maxhack)
311 tb[nb].maxhack += 10;
312 srenew(tb[nb].hack, tb[nb].maxhack);
315 clear_t_hack(&(tb[nb].hack[nh]));
316 for (i = 0; i < 4; i++)
318 tb[nb].hack[nh].a[i] = NULL;
324 if (kwnr == ekwRepl || kwnr == ekwDel)
326 if (sscanf(line, "%s%n", buf, &n) != 1)
328 gmx_fatal(FARGS, "Reading Termini Database '%s': "
329 "expected atom name on line\n%s", fn, line);
331 tb[nb].hack[nh].oname = strdup(buf);
332 /* we only replace or delete one atom at a time */
333 tb[nb].hack[nh].nr = 1;
335 else if (kwnr == ekwAdd)
337 read_ab(line, fn, &(tb[nb].hack[nh]));
338 get_a_line(in, line, STRLEN);
342 gmx_fatal(FARGS, "unimplemented keyword number %d (%s:%d)",
343 kwnr, __FILE__, __LINE__);
345 if (kwnr == ekwRepl || kwnr == ekwAdd)
347 snew(tb[nb].hack[nh].atom, 1);
348 read_atom(line+n, kwnr == ekwAdd,
349 &tb[nb].hack[nh].nname, tb[nb].hack[nh].atom, atype,
350 &tb[nb].hack[nh].cgnr);
351 if (tb[nb].hack[nh].nname == NULL)
353 if (tb[nb].hack[nh].oname != NULL)
355 tb[nb].hack[nh].nname = strdup(tb[nb].hack[nh].oname);
359 gmx_fatal(FARGS, "Reading Termini Database '%s': don't know which name the new atom should have on line\n%s", fn, line);
364 else if (kwnr >= 0 && kwnr < ebtsNR)
366 /* this is bonded data: bonds, angles, dihedrals or impropers */
367 srenew(tb[nb].rb[kwnr].b, tb[nb].rb[kwnr].nb+1);
369 for (j = 0; j < btsNiatoms[kwnr]; j++)
371 if (sscanf(line+n, "%s%n", buf, &ni) == 1)
373 tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].a[j] = strdup(buf);
377 gmx_fatal(FARGS, "Reading Termini Database '%s': expected %d atom names (found %d) on line\n%s", fn, btsNiatoms[kwnr], j-1, line);
381 for (; j < MAXATOMLIST; j++)
383 tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].a[j] = NULL;
386 sscanf(line+n, "%s", buf);
387 tb[nb].rb[kwnr].b[tb[nb].rb[kwnr].nb].s = strdup(buf);
388 tb[nb].rb[kwnr].nb++;
392 gmx_fatal(FARGS, "Reading Termini Database: Expecting a header at line\n"
396 get_a_line(in, line, STRLEN);
407 int read_ter_db(const char *ffdir, char ter,
408 t_hackblock **tbptr, gpp_atomtype_t atype)
415 sprintf(ext, ".%c.tdb", ter);
417 /* Search for termini database files.
418 * Do not generate an error when none are found.
420 ntdbf = fflib_search_file_end(ffdir, ext, FALSE, &tdbf);
423 for (f = 0; f < ntdbf; f++)
425 read_ter_db_file(tdbf[f], &ntb, tbptr, atype);
432 print_ter_db("new", ter, ntb, *tbptr, atype);
438 t_hackblock **filter_ter(int nrtp, t_restp rtp[],
439 int nb, t_hackblock tb[],
444 /* Since some force fields (e.g. OPLS) needs different
445 * atomtypes for different residues there could be a lot
446 * of entries in the databases for specific residues
447 * (e.g. GLY-NH3+, SER-NH3+, ALA-NH3+).
449 * To reduce the database size, we assume that a terminus specifier liker
451 * [ GLY|SER|ALA-NH3+ ]
453 * would cover all of the three residue types above.
454 * Wildcards (*,?) are not OK. Don't worry about e.g. GLU vs. GLUH since
455 * pdb2gmx only uses the first 3 letters when calling this routine.
457 * To automate this, this routines scans a list of termini
458 * for the residue name "resname" and returns an allocated list of
459 * pointers to the termini that could be applied to the
460 * residue in question. The variable pointed to by nret will
461 * contain the number of valid pointers in the list.
462 * Remember to free the list when you are done with it...
466 int i, j, n, len, none_idx;
468 char *rtpname_match, *s, *s2, *c;
471 rtpname_match = search_rtp(rtpname, nrtp, rtp);
472 restp = get_restp(rtpname_match, nrtp, rtp);
477 for (i = 0; i < nb; i++)
483 /* The residue name should appear in a tdb file with the same base name
484 * as the file containing the rtp entry.
485 * This makes termini selection for different molecule types
488 if (gmx_strcasecmp(restp->filebase, tb[i].filebase) == 0 &&
489 gmx_strncasecmp(resname, s, 3) == 0)
498 /* advance to next |-separated field */
506 while (!found && s != NULL);
509 /* All residue-specific termini have been added. See if there
510 * are some generic ones by searching for the occurence of
511 * '-' in the name prior to the last position (which indicates charge).
512 * The [ None ] alternative is special since we don't want that
513 * to be the default, so we put it last in the list we return.
516 for (i = 0; i < nb; i++)
519 /* The residue name should appear in a tdb file with the same base name
520 * as the file containing the rtp entry.
521 * This makes termini selection for different molecule types
524 if (gmx_strcasecmp(restp->filebase, tb[i].filebase) == 0)
526 if (!gmx_strcasecmp("None", s))
533 if (c == NULL || ((c-s+1) == strlen(s)))
535 /* Check that we haven't already added a residue-specific version
538 for (j = 0; j < n && strstr((*list[j]).name, s) == NULL; j++)
555 list[n] = &(tb[none_idx]);
564 t_hackblock *choose_ter(int nb, t_hackblock **tb, const char *title)
568 printf("%s\n", title);
569 for (i = 0; (i < nb); i++)
571 char *advice_string = "";
572 if (0 == gmx_wcmatch("*ZWITTERION*", (*tb[i]).name))
574 advice_string = " (only use with zwitterions containing exactly one residue)";
576 printf("%2d: %s%s\n", i, (*tb[i]).name, advice_string);
580 ret = fscanf(stdin, "%d", &sel);
582 while ((ret != 1) || (sel < 0) || (sel >= nb));